propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate

C17H28O2 — CID 175470182

IUPACpropan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate
SMILESCC(C)OC(=O)CC1CCC(C)C2=C(C1)C(C)CC2
InChIInChI=1S/C17H28O2/c1-11(2)19-17(18)10-14-7-5-12(3)15-8-6-13(4)16(15)9-14/h11-14H,5-10H2,1-4H3
InChIKeyHMSJYXFEAKYSJO-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds3

About propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate

propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate (PubChem CID 175470182) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate
PubChem CID175470182
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namepropan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate
SMILESCC(C)OC(=O)CC1CCC(C)C2=C(C1)C(C)CC2
InChIInChI=1S/C17H28O2/c1-11(2)19-17(18)10-14-7-5-12(3)15-8-6-13(4)16(15)9-14/h11-14H,5-10H2,1-4H3
InChIKeyHMSJYXFEAKYSJO-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate?
The IUPAC name of propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate (CID 175470182) is propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate is CC(C)OC(=O)CC1CCC(C)C2=C(C1)C(C)CC2.
What is the InChIKey of propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate?
The InChIKey is HMSJYXFEAKYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11(2)19-17(18)10-14-7-5-12(3)15-8-6-13(4)16(15)9-14/h11-14H,5-10H2,1-4H3.
What are the key properties of propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate?
propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate is sourced from PubChem (CID 175470182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).